作者：MEHRNOOSH; Khaleghianpicenedftfreqnbonics
摘要：In order to investigate the non-bonded interaction between picene and B12 N12 nano ring(BNNR) in different orientations and distances, we focused on a single-wall boronnitride B12 N12 nano-ring. The geometry of molecules was optimized using the B3 LYP method with 6-31 g* basis set. The reactivity and stability of picene as an aromatic compound alone and upon exposure to BNNR were checked. Then NBO, FREQ, NICS and adsorption energy of picene alone and in the presence of BNNR Field were derived to estimate the picene structural stability.The results of any order were found to reduce the reactivity and increase the stability for picene in the presence BNNR field.
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